# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = FePd3 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 2.306010657e+03 nan nan 0.90 2.091270856e+03 nan nan 0.92 1.897743919e+03 nan nan 0.94 1.722748308e+03 nan nan 0.96 1.564544011e+03 nan nan 0.98 1.421519535e+03 2.091388740e+03 2.377561645e+03 1.00 1.292330265e+03 1.913181239e+03 2.174909405e+03 1.02 1.175786048e+03 1.751216161e+03 1.990372642e+03 1.04 1.070767046e+03 1.604236686e+03 1.822293057e+03 1.06 9.761468598e+02 1.470901300e+03 1.669587913e+03 1.08 8.907338705e+02 1.349683493e+03 1.531301602e+03 1.10 8.134919159e+02 1.239187136e+03 1.406045935e+03 1.12 7.434137348e+02 1.138300732e+03 1.292038740e+03 1.14 6.795543736e+02 1.046178885e+03 1.187892960e+03 1.16 6.212888357e+02 9.619396951e+02 1.092830149e+03 1.18 5.681227899e+02 8.847716771e+02 1.006240531e+03 1.20 5.196042391e+02 8.141017724e+02 9.274131294e+02 1.22 4.753007085e+02 7.494526862e+02 8.555281634e+02 1.24 4.347352032e+02 6.903213691e+02 7.896644458e+02 1.26 3.974685842e+02 6.362232119e+02 7.290560183e+02 1.28 3.631904003e+02 5.866315854e+02 6.731507240e+02 1.30 3.316952679e+02 5.408718250e+02 6.216254359e+02 1.32 3.026334365e+02 4.983037758e+02 5.742111046e+02 1.34 2.760549758e+02 4.585853883e+02 5.305705564e+02 1.36 2.516299024e+02 4.215567081e+02 4.903593545e+02 1.38 2.291850143e+02 3.870658123e+02 4.533076949e+02 1.40 2.086290444e+02 3.549349196e+02 4.191850221e+02 1.42 1.898293979e+02 3.250017111e+02 3.876128263e+02 1.44 1.726044577e+02 2.971675249e+02 3.581187794e+02 1.46 1.567887469e+02 2.717605317e+02 3.302734750e+02 1.48 1.422643985e+02 2.488147850e+02 3.038994878e+02 1.50 1.289364370e+02 2.280719421e+02 2.793021531e+02 1.52 1.167191965e+02 2.091966769e+02 2.565811055e+02 1.54 1.055306523e+02 1.918672806e+02 2.355846092e+02 1.56 9.529411092e+01 1.758759595e+02 2.161656453e+02 1.58 8.593949090e+01 1.611411820e+02 1.982007320e+02 1.60 7.740195080e+01 1.476035001e+02 1.816032822e+02 1.62 6.961722942e+01 1.351872595e+02 1.663068945e+02 1.64 6.252182873e+01 1.237834199e+02 1.522478756e+02 1.66 5.605617125e+01 1.132862313e+02 1.393531412e+02 1.68 5.016143161e+01 1.036124002e+02 1.275523301e+02 1.70 4.478328892e+01 9.470170370e+01 1.167821441e+02 1.72 3.987261207e+01 8.649915661e+01 1.069693421e+02 1.74 3.539146866e+01 7.895132823e+01 9.800224523e+01 1.76 3.130915958e+01 7.200664736e+01 8.976883275e+01 1.78 2.759770006e+01 6.561489560e+01 8.216731313e+01 1.80 2.423232535e+01 5.972954413e+01 7.513830006e+01 1.82 2.119004064e+01 5.430610309e+01 6.865374374e+01 1.84 1.844904393e+01 4.930222987e+01 6.268713034e+01 1.86 1.598959851e+01 4.468236496e+01 5.720776483e+01 1.88 1.379332482e+01 4.041311148e+01 5.217023550e+01 1.90 1.184436069e+01 3.646258275e+01 4.752645177e+01 1.92 1.013185565e+01 3.280147132e+01 4.323340896e+01 1.94 8.645837254e+00 2.941171514e+01 3.926353844e+01 1.96 7.376439298e+00 2.628031599e+01 3.559512520e+01 1.98 6.305042144e+00 2.339543759e+01 3.220673947e+01 2.00 5.385675190e+00 2.074559871e+01 2.907709524e+01 2.02 4.570094422e+00 1.832072380e+01 2.618533854e+01 2.04 3.810063698e+00 1.611144846e+01 2.351091234e+01 2.06 3.065678427e+00 1.410794080e+01 2.103391658e+01 2.08 2.338044111e+00 1.230061667e+01 1.873538802e+01 2.10 1.640781427e+00 1.067576214e+01 1.659665229e+01 2.12 9.879130271e-01 9.205553648e+00 1.460030818e+01 2.14 3.922674863e-01 7.861413503e+00 1.273472111e+01 2.16 -1.453212542e-01 6.615559123e+00 1.099010333e+01 2.18 -6.287449763e-01 5.442486913e+00 9.357371706e+00 2.20 -1.064484075e+00 4.333046283e+00 7.827931947e+00 2.22 -1.459822399e+00 3.287548904e+00 6.395167130e+00 2.24 -1.818820368e+00 2.310930708e+00 5.059390700e+00 2.26 -2.143679309e+00 1.409359601e+00 3.823017567e+00 2.28 -2.436296460e+00 5.865663694e-01 2.689016161e+00 2.30 -2.698528219e+00 -1.567798209e-01 1.660351079e+00 2.32 -2.932144449e+00 -8.200813516e-01 7.401146537e-01 2.34 -3.138588424e+00 -1.402619847e+00 -6.845913804e-02 2.36 -3.316827744e+00 -1.903123461e+00 -7.621403853e-01 2.38 -3.464531530e+00 -2.318842438e+00 -1.337779725e+00 2.40 -3.579446827e+00 -2.646714640e+00 -1.792066186e+00 2.42 -3.660573337e+00 -2.886861357e+00 -2.126351060e+00 2.44 -3.711932175e+00 -3.052625004e+00 -2.361623892e+00 2.46 -3.738836343e+00 -3.163045573e+00 -2.525701550e+00 2.48 -3.746517455e+00 -3.238024990e+00 -2.646882509e+00 2.50 -3.740199438e+00 -3.297394368e+00 -2.753514267e+00 2.52 -3.723929207e+00 -3.357152833e+00 -2.868167587e+00 2.54 -3.698169883e+00 -3.418307618e+00 -2.990664509e+00 2.56 -3.662953193e+00 -3.478178140e+00 -3.115075784e+00 2.58 -3.618287235e+00 -3.534043044e+00 -3.235415707e+00 2.60 -3.564151524e+00 -3.583130752e+00 -3.345655742e+00 2.62 -3.500933149e+00 -3.623278721e+00 -3.441074072e+00 2.64 -3.430742586e+00 -3.654907732e+00 -3.522225075e+00 2.66 -3.356103729e+00 -3.678900629e+00 -3.590939953e+00 2.68 -3.279513665e+00 -3.696111681e+00 -3.649013630e+00 2.70 -3.203150356e+00 -3.707390780e+00 -3.698206241e+00 2.72 -3.127935326e+00 -3.713279320e+00 -3.739805871e+00 2.74 -3.053963542e+00 -3.713145075e+00 -3.773260100e+00 2.76 -2.981213550e+00 -3.706048866e+00 -3.797476933e+00 2.78 -2.909691084e+00 -3.691128781e+00 -3.811403074e+00 2.80 -2.839430970e+00 -3.667673228e+00 -3.814029089e+00 2.82 -2.770464628e+00 -3.635248914e+00 -3.804738271e+00 2.84 -2.702819080e+00 -3.594515484e+00 -3.784553915e+00 2.86 -2.636523439e+00 -3.546393525e+00 -3.754893364e+00 2.88 -2.571576498e+00 -3.491789441e+00 -3.717152140e+00 2.90 -2.507896499e+00 -3.431668754e+00 -3.672687014e+00 2.92 -2.445382495e+00 -3.367082670e+00 -3.622661984e+00 2.94 -2.383927779e+00 -3.299075594e+00 -3.568163563e+00 2.96 -2.323447893e+00 -3.228678687e+00 -3.510287439e+00 2.98 -2.263962152e+00 -3.156910469e+00 -3.450135004e+00 3.00 -2.205511505e+00 -3.084777405e+00 -3.388800983e+00 3.02 -2.148129233e+00 -3.013154490e+00 -3.327192166e+00 3.04 -2.091832922e+00 -2.942425213e+00 -3.265487878e+00 3.06 -2.036632936e+00 -2.872821468e+00 -3.203680035e+00 3.08 -1.982536776e+00 -2.804516867e+00 -3.141753340e+00 3.10 -1.929549444e+00 -2.737548920e+00 -3.079685531e+00 3.12 -1.877672040e+00 -2.671908189e+00 -3.017447625e+00 3.14 -1.826901851e+00 -2.607580647e+00 -2.955004158e+00 3.16 -1.777232521e+00 -2.544547856e+00 -2.892313413e+00 3.18 -1.728654212e+00 -2.482787123e+00 -2.829327923e+00 3.20 -1.681153767e+00 -2.422271644e+00 -2.766043910e+00 3.22 -1.634714859e+00 -2.362970659e+00 -2.702582659e+00 3.24 -1.589318146e+00 -2.304849585e+00 -2.639086052e+00 3.26 -1.544941405e+00 -2.247870160e+00 -2.575690807e+00 3.28 -1.501559892e+00 -2.191990579e+00 -2.512528668e+00 3.30 -1.459148464e+00 -2.137165624e+00 -2.449726599e+00 3.32 -1.417680798e+00 -2.083346794e+00 -2.387406968e+00 3.34 -1.377128220e+00 -2.030484820e+00 -2.325687725e+00 3.36 -1.337459804e+00 -1.978536636e+00 -2.264682581e+00 3.38 -1.298642472e+00 -1.927461385e+00 -2.204501174e+00 3.40 -1.260641093e+00 -1.877259272e+00 -2.145249230e+00 3.42 -1.223418572e+00 -1.827961790e+00 -2.087028718e+00 3.44 -1.186936702e+00 -1.779598732e+00 -2.029937999e+00 3.46 -1.151168554e+00 -1.732197405e+00 -1.974071969e+00 3.48 -1.116096414e+00 -1.685782864e+00 -1.919522193e+00 3.50 -1.081701216e+00 -1.640378855e+00 -1.866377034e+00 3.52 -1.047959672e+00 -1.596000507e+00 -1.814711469e+00 3.54 -1.014836588e+00 -1.552633354e+00 -1.764556188e+00 3.56 -9.822926091e-01 -1.510254196e+00 -1.715911883e+00 3.58 -9.502868233e-01 -1.468842576e+00 -1.668741749e+00 3.60 -9.187767623e-01 -1.428381574e+00 -1.623002853e+00 3.62 -8.877183964e-01 -1.388853181e+00 -1.578650658e+00 3.64 -8.570661298e-01 -1.350238093e+00 -1.535639075e+00 3.66 -8.267727614e-01 -1.312515778e+00 -1.493920530e+00 3.68 -7.967908201e-01 -1.275664524e+00 -1.453446019e+00 3.70 -7.671064308e-01 -1.239660967e+00 -1.414165158e+00 3.72 -7.377512451e-01 -1.204478359e+00 -1.376026244e+00 3.74 -7.087603299e-01 -1.170088288e+00 -1.338976297e+00 3.76 -6.801682955e-01 -1.136461349e+00 -1.302961112e+00 3.78 -6.520092871e-01 -1.103567185e+00 -1.267925303e+00 3.80 -6.243169726e-01 -1.071374514e+00 -1.233812347e+00 3.82 -5.971236436e-01 -1.039851161e+00 -1.200564621e+00 3.84 -5.704569395e-01 -1.008964154e+00 -1.168123549e+00 3.86 -5.443425865e-01 -9.786841109e-01 -1.136436197e+00 3.88 -5.188057736e-01 -9.489876929e-01 -1.105458963e+00 3.90 -4.938711205e-01 -9.198513266e-01 -1.075148879e+00 3.92 -4.695623945e-01 -8.912569510e-01 -1.045475474e+00 3.94 -4.459027347e-01 -8.632022479e-01 -1.016419280e+00 3.96 -4.229145326e-01 -8.356867013e-01 -9.879603255e-01 3.98 -4.006191485e-01 -8.087088963e-01 -9.600777307e-01 4.00 -3.790371182e-01 -7.822664735e-01 -9.327497098e-01 4.02 -3.581883162e-01 -7.563563037e-01 -9.059539061e-01 4.04 -3.380922758e-01 -7.309751100e-01 -8.796684066e-01 4.06 -3.187655032e-01 -7.061185937e-01 -8.538706929e-01 4.08 -3.002218675e-01 -6.817806559e-01 -8.285372857e-01 4.10 -2.824864096e-01 -6.579536953e-01 -8.036436912e-01 4.12 -2.653353917e-01 -6.346309358e-01 -7.791673929e-01 4.14 -2.491824793e-01 -6.118135718e-01 -7.550971891e-01 4.16 -2.346698778e-01 -5.895042412e-01 -7.314246627e-01 4.18 -2.209813821e-01 -5.677046405e-01 -7.081412445e-01 4.20 -2.065365797e-01 -5.464152740e-01 -6.852382275e-01 4.22 -1.908901155e-01 -5.256357515e-01 -6.627067829e-01 4.24 -1.745509238e-01 -5.053638490e-01 -6.405379517e-01 4.26 -1.588999327e-01 -4.855962292e-01 -6.187226147e-01 4.28 -1.447287540e-01 -4.663255757e-01 -5.972493877e-01 4.30 -1.323707603e-01 -4.475420980e-01 -5.761046716e-01 4.32 -1.218517808e-01 -4.292315530e-01 -5.552747340e-01 4.34 -1.130404672e-01 -4.113796477e-01 -5.347457617e-01 4.36 -1.057752388e-01 -3.939645239e-01 -5.145039428e-01 4.38 -9.972675220e-02 -3.769664518e-01 -4.945356315e-01 4.40 -9.454239705e-02 -3.603691553e-01 -4.748268110e-01 4.42 -8.993261250e-02 -3.441107012e-01 -4.553636544e-01 4.44 -8.565860299e-02 -3.282009150e-01 -4.361331384e-01 4.46 -8.151892596e-02 -3.126818701e-01 -4.171201565e-01 4.48 -7.733724452e-02 -2.975885059e-01 -3.983139961e-01 4.50 -7.301060809e-02 -2.829275812e-01 -3.796945381e-01 4.52 -6.861635966e-02 -2.685432034e-01 -3.612642878e-01 4.54 -6.424696565e-02 -2.541641352e-01 -3.429788689e-01 4.56 -5.996968822e-02 -2.398064331e-01 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